1,2,3,4-Tetrahydroisoquinoline

Introduction

CAS No. :	91-21-4	MDL No. :	MFCD00006896
Formula :	C9H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWYZHKAOTLEWKK-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	7046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.78
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.06 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (Ali) :	-1.43
Solubility :	4.91 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.0759 mg/ml ; 0.00057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P311-P361+P364-P405-P501	UN#:	2922
Hazard Statements:	H301-H310-H314-H332-H371-H412	Packing Group:	Ⅱ
GHS Pictogram:

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